A Computational Study of a Fluorescent Photoinduced Electron Transfer (PET) Sensor for Cations
Ab initio molecular orbital theory and density functional theory with the 6-31G(d,p) basis set have been used to calculate the structural parameters of a fluorescent photoinduced electron transfer (PET) sensor for cations and its zinc complex. The optimized geometries are compared with the X-ray crystal structures of N-(9-anthracenylmethyl)-N-[(2-pyridinyl)methyl]-2- pyridinemethanamine and [N-(9-anthracenylmethyl)-N-[(2-pyridinyl-κN) methyl]-2-pyridinemethanamine-κN1, κN2]dichlorozinc. Although the X-ray studies are based on solid-phase structures and the computational studies are based on gas-phase structures, comparisons of the data show significant agreement between the two sets of geometric parameters.
MSU Digital Commons Citation
Desilva, Saliya; Kasner, Marc; Whitener, Mark; and Pathirana, Supun L., "A Computational Study of a Fluorescent Photoinduced Electron Transfer (PET) Sensor for Cations" (2004). Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works. 63.